(S,E)-methyl 6-(1H-benzo[d]imidazole-2-carboxamido)-7-((S)-1-((2S,3S)-1-((S)-1-((S)-2-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-methyl-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-7-oxohept-2-enoate

ID: ALA5285085

Chembl Id: CHEMBL5285085

Max Phase: Preclinical

Molecular Formula: C55H75N11O10

Molecular Weight: 1050.27

Names and Identifiers

Canonical SMILES:  CCC(C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(N)=O

Standard InChI:  InChI=1S/C55H75N11O10/c1-8-33(6)46(64-50(70)40(27-31(2)3)61-49(69)39(21-13-14-24-45(67)76-7)60-53(73)48-58-37-19-11-12-20-38(37)59-48)52(72)63-41(28-32(4)5)54(74)66-26-16-23-44(66)51(71)62-42(55(75)65-25-15-22-43(65)47(56)68)29-34-30-57-36-18-10-9-17-35(34)36/h9-12,14,17-20,24,30-33,39-44,46,57H,8,13,15-16,21-23,25-29H2,1-7H3,(H2,56,68)(H,58,59)(H,60,73)(H,61,69)(H,62,71)(H,63,72)(H,64,70)/b24-14+/t33?,39-,40-,41-,42-,43-,44-,46-/m0/s1

Standard InChI Key:  PDPNETWRWCZCLA-JBAVADMXSA-N

Alternative Forms

1. Parent:

   

   ALA5285085

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1050.27

Molecular Weight (Monoisotopic): 1049.5698

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References

1. Al-Horani RA, Kar S..  (2020)  Factor XIIIa inhibitors as potential novel drugs for venous thromboembolism.,  200  [PMID:32502864] [10.1016/j.ejmech.2020.112442]

Source

Source(1):

• Scientific Literature